(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C17H18O2 — CID 118257581

IUPAC(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCC1=C2CCCC(=O)[C@@]2(c2ccccc2)CCC1=O
InChIInChI=1S/C17H18O2/c1-12-14-8-5-9-16(19)17(14,11-10-15(12)18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3/t17-/m1/s1
InChIKeySGTOHQPJRSCXBT-QGZVFWFLSA-N
MW254.33 g/mol
LogP3.36
Rot. Bonds1

About (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 118257581) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID118257581
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESCC1=C2CCCC(=O)[C@@]2(c2ccccc2)CCC1=O
InChIInChI=1S/C17H18O2/c1-12-14-8-5-9-16(19)17(14,11-10-15(12)18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3/t17-/m1/s1
InChIKeySGTOHQPJRSCXBT-QGZVFWFLSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 118257581) is (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is CC1=C2CCCC(=O)[C@@]2(c2ccccc2)CCC1=O.
What is the InChIKey of (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is SGTOHQPJRSCXBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18O2/c1-12-14-8-5-9-16(19)17(14,11-10-15(12)18)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3/t17-/m1/s1.
What are the key properties of (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 254.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-methyl-8a-phenyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 118257581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).